[(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid

• ChemBase ID: 158816
• Molecular Formular: C24H31NO4S
• Molecular Mass: 429.57224
• Monoisotopic Mass: 429.19737948
• SMILES: C1C(CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC=C1c1cccnc1)C)OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C
• InChI: InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1
• InChIKey: LUQSJWRTYLGZJB-ZHVNYGEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid
• IUPAC Traditional name: [(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid
• Synonyms: (3β)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol Sulfate Sodium; Abiraterone Sulfate Sodium Salt

Database IDs

• PubChem SID: 162252951
• PubChem CID: 71312701

CALCULATED PROPERTIES

• Acid pKa: -1.3632761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.688598
• LogD (pH = 7.4): 1.6445916
• Log P: 1.8609799
• Molar Refractivity: 117.2942 cm^3
• Polarizability: 46.403248 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A108515

Abiraterone Sulfate is an analogue of Abiraterone (A108490).